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IBS-ZINC04023918

 MMsINC code: MMs01874475
Type: Neutral
Formula: C23H34O5
SMILES:   O1CC(=CC1=O)C1CCC2(O)C3C(CC(O)C12C)C1(C(CC(O)CC1)CC3)C
InChI:   InChI=1/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19+,21+,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.52 g/mol  logS: -3.74688  SlogP: 2.5751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18739  Sterimol/B1: 1.98441  Sterimol/B2: 4.31658  Sterimol/B3: 4.63357
  Sterimol/B4: 6.82116  Sterimol/L: 16.7114 
 
 Surface and Volume Properties
  Accessible surface: 559.001  Positive charged surface: 397.333  Negative charged surface: 161.669  Volume: 374.375
  Hydrophobic surface: 362.467  Hydrophilic surface: 196.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.